Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group" (doi:10.18419/darus-1371)

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Part 1: Document Description
Part 2: Study Description
Part 5: Other Study-Related Materials
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Document Description

Citation

Title:

Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"

Identification Number:

doi:10.18419/darus-1371

Distributor:

DaRUS

Date of Distribution:

2022-07-20

Version:

1

Bibliographic Citation:

Tischler, Ingo; Holm, Christian; Schlaich, Alexander, 2022, "Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"", https://doi.org/10.18419/darus-1371, DaRUS, V1

Study Description

Citation

Title:

Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"

Identification Number:

doi:10.18419/darus-1371

Authoring Entity:

Tischler, Ingo (University of Stuttgart)

Holm, Christian (University of Stuttgart)

Schlaich, Alexander (University of Stuttgart)

Grant Number:

358283783 - SFB 1333

Distributor:

DaRUS

Access Authority:

Tischler, Ingo

Access Authority:

Christian Holm

Depositor:

Tischler, Ingo

Date of Deposit:

2021-02-12

Holdings Information:

https://doi.org/10.18419/darus-1371

Study Scope

Keywords:

Chemistry, Physics, Random-walk theory, MD simulations

Abstract:

All primary data files and processed data of the journal article from C6 group. It contains the simulation and analysis scripts, the ESPResSo commit and a patch to it, with which the data was produced.

Methodology and Processing

Sources Statement

Data Access

Other Study Description Materials

Related Publications

Citation

Title:

Tischler, I., Schlaich, A., Holm, C., The Presence of a Wall Enhances the Probability for Ring-Closing Metathesis: Insights from Classical Polymer Theory and Atomistic Simulations. Macromol. Theory Simul. 2021, 30, 2000076.

Identification Number:

10.1002/mats.202000076

Bibliographic Citation:

Tischler, I., Schlaich, A., Holm, C., The Presence of a Wall Enhances the Probability for Ring-Closing Metathesis: Insights from Classical Polymer Theory and Atomistic Simulations. Macromol. Theory Simul. 2021, 30, 2000076.

Other Study-Related Materials

Label:

ana.py

Text:

Analysis script to process the trajectories to gather the end to end distance distribution.

Notes:

text/x-python

Other Study-Related Materials

Label:

condor_script.cmd

Text:

Condor script to run the simulations

Notes:

application/octet-stream

Other Study-Related Materials

Label:

condor_script_large.cmd

Text:

Condor script to run the simulations

Notes:

application/octet-stream

Other Study-Related Materials

Label:

end_to_end_KG.py

Text:

Base simulation script

Notes:

text/x-python

Other Study-Related Materials

Label:

espresso.txt

Text:

ESPResSo web page and commit used

Notes:

text/plain

Other Study-Related Materials

Label:

plot.py

Notes:

text/x-python

Other Study-Related Materials

Label:

processed_data.tar

Notes:

application/x-tar

Other Study-Related Materials

Label:

reflecting-wall.patch

Text:

git patch to add the reflecting walls

Notes:

text/x-patch